3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid

C11H11NO3S — CID 4962659

IUPAC3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C11H11NO3S/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKeyHLKRXKOGJJRTKX-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.60
Rot. Bonds3

About 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid

3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 4962659) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID4962659
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C11H11NO3S/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKeyHLKRXKOGJJRTKX-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid (CID 4962659) is 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid is O=C(O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is HLKRXKOGJJRTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid?
3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 4962659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).